I am doing some work on point defects in 3C SiC (zinc-blende structure), and wanted to know if there was any options available in LAMMPS for outputting coordination number (i.e. number of nearest neighbors). I noticed that one can get centrosymmetry, but that doesn’t seem to be very useful for what I am trying to do, since the equation used seems more suited to FCC or BCC systems and isn’t an integer quantity (I would prefer the CN for visualization, an integer makes creating cutoffs in visualization more meaningful and clean in my opinion); there was also the option for potential energy, however LAMMPS reports that the Tersoff potential doesn’t support outputting per-atom potential energies (and also - not an integer even if it did work, but would probably be more meaningful than CSP).
In short - can one output coordination number from LAMMPS? I would prefer to have the code do it, as doing it in post-processing may get cumbersome particularly for large and long simulations.
David E. Farrell
email: [email protected]…435…